DOI: 10.1063/1.3638046. Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes

Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes

10.1063/1.3638046

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Crystallization and vitrification of tetrahedral liquids are important both from a fundamental and a technological point of view. Here, we study via extensive umbrella sampling Monte Carlo computer simulations the nucleation barriers for a simple model for tetrahedral patchy particles in the regime where open tetrahedral crystal structures (namely, cubic and hexagonal diamond and their stacking hybrids) are thermodynamically stable. We show that by changing the angular bond width, it is possible to move from a glass-forming model to a readily crystallizing model. From the shape of the barrier we infer the role of surface tension in the formation of the crystalline clusters. Studying the trends of the nucleation barriers with the temperature and the patch width, we are able to identify an optimal value of the patch size that leads to easy nucleation. Finally, we find that the nucleation barrier is the same, within our numerical precision, for both diamond crystals and for their stacking forms.

Bibliography

Saika-Voivod, I., Romano, F., & Sciortino, F. (2011). Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes. The Journal of Chemical Physics, 135(12).

Authors 3

Ivan Saika-Voivod (first)
Flavio Romano (additional)
Francesco Sciortino (additional)

References 49 Referenced 31

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Dates

Type	When
Created	13 years, 10 months ago (Sept. 28, 2011, 12:57 a.m.)
Deposited	2 years, 1 month ago (June 25, 2023, 9:23 p.m.)
Indexed	3 weeks, 3 days ago (July 30, 2025, 6:56 a.m.)
Issued	13 years, 10 months ago (Sept. 27, 2011)
Published	13 years, 10 months ago (Sept. 27, 2011)
Published Online	13 years, 10 months ago (Sept. 27, 2011)
Published Print	13 years, 10 months ago (Sept. 28, 2011)

Funders 0

None

BibTeX

@article{Saika_Voivod_2011, title={Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes}, volume={135}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3638046}, DOI={10.1063/1.3638046}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Saika-Voivod, Ivan and Romano, Flavio and Sciortino, Francesco}, year={2011}, month=sep }

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  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2011,
        9,
        27
      ]
    ]
  },
  "references-count": 49,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          2011,
          9,
          28
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.3638046",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2011,
        9,
        28
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2011,
        9,
        27
      ]
    ]
  },
  "article-number": "124506"
}